2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one

C18H15NOS — CID 70573372

IUPAC2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one
SMILESC=CCNc1ccccc1C=C1Sc2ccccc2C1=O
InChIInChI=1S/C18H15NOS/c1-2-11-19-15-9-5-3-7-13(15)12-17-18(20)14-8-4-6-10-16(14)21-17/h2-10,12,19H,1,11H2
InChIKeyRIUWVKDJOLSVIA-UHFFFAOYSA-N
MW293.39 g/mol
LogP4.61
Rot. Bonds4

About 2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one

2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 70573372) has the molecular formula C18H15NOS and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID70573372
Molecular FormulaC18H15NOS
Molecular Weight293.39 g/mol
Exact Mass293.09
IUPAC Name2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one
SMILESC=CCNc1ccccc1C=C1Sc2ccccc2C1=O
InChIInChI=1S/C18H15NOS/c1-2-11-19-15-9-5-3-7-13(15)12-17-18(20)14-8-4-6-10-16(14)21-17/h2-10,12,19H,1,11H2
InChIKeyRIUWVKDJOLSVIA-UHFFFAOYSA-N
XLogP4.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one (CID 70573372) is 2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one is C=CCNc1ccccc1C=C1Sc2ccccc2C1=O.
What is the InChIKey of 2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is RIUWVKDJOLSVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NOS/c1-2-11-19-15-9-5-3-7-13(15)12-17-18(20)14-8-4-6-10-16(14)21-17/h2-10,12,19H,1,11H2.
What are the key properties of 2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one?
2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 293.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(prop-2-enylamino)phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 70573372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).